ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

C11H12ClNO3 — CID 18788380

IUPACethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CNc2ccc(Cl)cc2O1
InChIInChI=1S/C11H12ClNO3/c1-2-15-11(14)10-6-13-8-4-3-7(12)5-9(8)16-10/h3-5,10,13H,2,6H2,1H3
InChIKeyZXJFJHITMOGXOH-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.08
Rot. Bonds2

About ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate (PubChem CID 18788380) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
PubChem CID18788380
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Nameethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CNc2ccc(Cl)cc2O1
InChIInChI=1S/C11H12ClNO3/c1-2-15-11(14)10-6-13-8-4-3-7(12)5-9(8)16-10/h3-5,10,13H,2,6H2,1H3
InChIKeyZXJFJHITMOGXOH-UHFFFAOYSA-N
XLogP2.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-chloro-2,3-dihydro-1-benzoxepine-2-carboxylate
CID 23567154
(2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide
CID 1485704
ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 158675518
7-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;ethane
CID 156641344
ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate
CID 70824239
7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 155391446
ethyl (2R)-5-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 142661958
dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide
CID 162041252
dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide
CID 159721881
7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81430030
ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 3773237
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate (CID 18788380) is ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1CNc2ccc(Cl)cc2O1.
What is the InChIKey of ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The InChIKey is ZXJFJHITMOGXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-2-15-11(14)10-6-13-8-4-3-7(12)5-9(8)16-10/h3-5,10,13H,2,6H2,1H3.
What are the key properties of ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate has a molecular weight of 241.67 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 18788380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).